enthalpies of formation, ionization potentials and fluoride affinities
نویسندگان
چکیده
Ž . We report the results of a systematic Gaussian2 ab initio study of the ROX RsH, CH ; XsF, Cl, Br series. The 3 Ž 298K. calculated standard enthalpies of formation D H provide the following estimates for the previously undetermined f RsCH series; D H sy94.9, y74.0, and y57.0 kJ mol for XsF, Cl, and Br, respectively. The calculated ionization 3 f Ž . potentials IP provide an estimate of 10.24 eV for the previously undetermined IP of CH OBr. The first determination of 3 fluoride affinities for ROX species are presented and are shown to depend strongly on the orientation of the FqROX complex and on the identity of the halogen substituent. q 1999 Elsevier Science B.V. All rights reserved.
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